LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# DPD Ionic Fluid

variable    T           equal 1.0
variable    cut_DPD     equal 1.0
variable    seed        equal 165412
variable    lambda      equal 0.25
variable    cut_coul    equal 2.0

#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------

units           lj
boundary        p p p # periodic at all axes
atom_style      full
dimension       3

bond_style      none
angle_style     none
dihedral_style  none
improper_style  none

newton          on
comm_modify     vel yes # store info of ghost atoms btw processors

#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------

# Define pair style and coefficients
pair_style      dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul}
pair_style      dpd/coul/slater/long 1 1 165412 0.25 2

# Enable long range electrostatics solver
kspace_style    pppm 1e-04

read_data       data.dpd_coul_slater_long
Reading data file ...
  orthogonal box = (0 0 0) to (5 5 5)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  375 atoms
  reading velocities ...
  375 velocities
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.004 seconds

# Construct neighbors every steps
neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------

thermo_style    custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify   norm no
thermo          100

timestep        0.01
run_style       verlet

fix             1        all      nve

run             1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
  G vector (1/distance) = 1.4828454
  grid = 20 20 20
  stencil order = 5
  estimated absolute RMS force accuracy = 7.7240141e-05
  estimated relative force accuracy = 7.7240141e-05
  using double precision KISS FFT
  3d grid and FFT values/proc = 10469 2000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3
  ghost atom cutoff = 3
  binsize = 1.5, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair dpd/coul/slater/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes
   Step          Temp          Press          Volume         E_vdwl         E_coul         E_long         PotEng         KinEng         Fnorm           Fmax     
         0   0.9849949      69.04687       125            4673.0443     -3.2653869     -30.365103      4639.4138      552.58214      613.14254      70.700582    
       100   1.0206537      69.308834      125            4676.3153     -4.5693306     -33.647673      4638.0983      572.58672      630.70953      76.020236    
       200   0.99990746     68.572978      125            4707.1556     -3.4977853     -33.275671      4670.3821      560.94809      633.00167      77.040049    
       300   0.91055241     69.390592      125            4685.5268     -2.9764038     -29.986737      4652.5637      510.8199       614.61006      62.799933    
       400   1.0080135      69.442971      125            4677.3078     -4.8740989     -32.908722      4639.525       565.49557      649.20121      61.033612    
       500   0.99500653     68.275189      125            4718.6774     -4.2475783     -35.206868      4679.223       558.19867      657.3073       74.738502    
       600   1.052925       70.601712      125            4703.6749     -2.8511316     -34.085418      4666.7383      590.69094      641.70441      59.043346    
       700   0.96467445     69.502018      125            4720.4257     -4.3345734     -34.310005      4681.7811      541.18237      656.24965      72.433637    
       800   1.0657358      70.960958      125            4685.5637     -5.8903418     -35.207202      4644.4661      597.87781      595.54446      61.462159    
       900   1.0273388      68.735518      125            4693.5106     -2.4175829     -28.602387      4662.4906      576.33707      598.80294      71.747886    
      1000   0.9702835      69.885576      125            4701.4385     -3.6513555     -29.487331      4668.2999      544.32904      666.55262      73.231425    
Loop time of 0.270344 on 4 procs for 1000 steps with 375 atoms

Performance: 3195929.791 tau/day, 3698.993 timesteps/s, 1.387 Matom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.031268   | 0.035485   | 0.039491   |   1.6 | 13.13
Bond    | 3.3378e-05 | 3.4848e-05 | 3.5667e-05 |   0.0 |  0.01
Kspace  | 0.18632    | 0.19083    | 0.19556    |   0.8 | 70.59
Neigh   | 0.012413   | 0.012991   | 0.013598   |   0.4 |  4.81
Comm    | 0.028195   | 0.028407   | 0.028626   |   0.1 | 10.51
Output  | 0.00013369 | 0.00015738 | 0.00022498 |   0.0 |  0.06
Modify  | 0.00055373 | 0.00059062 | 0.00068807 |   0.0 |  0.22
Other   |            | 0.001846   |            |       |  0.68

Nlocal:          93.75 ave          95 max          92 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost:           2286 ave        2307 max        2269 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs:           4945 ave        5443 max        4513 min
Histogram: 1 0 1 0 0 1 0 0 0 1

Total # of neighbors = 19780
Ave neighs/atom = 52.746667
Ave special neighs/atom = 0
Neighbor list builds = 66
Dangerous builds = 0

Total wall time: 0:00:00
